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Ring current shielding effects in nucleic acid double helices

D B Arter, P G Schmidt

    Nucleic Acids Research
    |June 1, 1976
    PubMed
    Summary
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    Calculations of ring current shielding in nucleic acids (A-RNA, A’-RNA, B-DNA) provide new tables for predicting proton shielding in various double helical sequences.

    Area of Science:

    • Biophysics
    • Structural Biology
    • Computational Chemistry

    Background:

    • Ring current shielding is a crucial factor influencing the chemical shifts of protons in nucleic acids.
    • Accurate prediction of shielding is essential for interpreting NMR spectra and understanding nucleic acid structure.
    • Previous calculations have limitations in scope and accuracy for diverse nucleic acid geometries.

    Purpose of the Study:

    • To calculate ring current shielding values for A-RNA, A’-RNA, and B-DNA geometries.
    • To develop predictive tables for proton shielding in double helical nucleic acids.
    • To compare computational results with experimental data and previous calculations.

    Main Methods:

    • Utilized atomic coordinates from X-ray fiber diffraction data.

    Related Experiment Videos

  • Calculated proton positions relative to nearest and second nearest neighboring bases, including the complementary strand.
  • Determined diamagnetic shielding magnitude for each aromatic ring.

    • Main Results:

    • Generated tables for predicting shielding of carbon-bound and ring nitrogen-bound protons in various double helical nucleic acid sequences.
    • Quantified ring current shielding values in parts-per-million (ppm) for specified geometries.
    • Observed differences up to 0.4 ppm compared to previous calculations.

    Conclusions:

    • The developed tables offer a valuable tool for predicting proton shielding in diverse nucleic acid structures.
    • The findings enhance the interpretation of NMR data for oligonucleotides and larger nucleic acid systems.
    • This work refines computational models for nucleic acid magnetic properties.